2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide

C24H20F3N9O3 — CID 139269465

IUPAC2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C24H20F3N9O3/c1-34-20-19(21(38)36(23(34)39)11-15-5-2-3-8-28-15)35(13-31-20)12-18(37)33-17-7-4-6-16(32-17)14-9-29-22(30-10-14)24(25,26)27/h2-10,13,19-20H,11-12H2,1H3,(H,32,33,37)
InChIKeyKGVPRPSBUNSCQF-UHFFFAOYSA-N
MW539.48 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide (PubChem CID 139269465) has the molecular formula C24H20F3N9O3 and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
PubChem CID139269465
Molecular FormulaC24H20F3N9O3
Molecular Weight539.48 g/mol
Exact Mass539.16
IUPAC Name2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
SMILESCN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C24H20F3N9O3/c1-34-20-19(21(38)36(23(34)39)11-15-5-2-3-8-28-15)35(13-31-20)12-18(37)33-17-7-4-6-16(32-17)14-9-29-22(30-10-14)24(25,26)27/h2-10,13,19-20H,11-12H2,1H3,(H,32,33,37)
InChIKeyKGVPRPSBUNSCQF-UHFFFAOYSA-N
XLogP2.02
TPSA136.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide (CID 139269465) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide is CN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
The InChIKey is KGVPRPSBUNSCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O3/c1-34-20-19(21(38)36(23(34)39)11-15-5-2-3-8-28-15)35(13-31-20)12-18(37)33-17-7-4-6-16(32-17)14-9-29-22(30-10-14)24(25,26)27/h2-10,13,19-20H,11-12H2,1H3,(H,32,33,37).
What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide?
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide has a molecular weight of 539.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 139269465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).